2-(10H-Phenothiazin-10-yl)acetic acid - ≥95% , CAS No.25244-68-2

CAS: 25244-68-2 Cat. No.: A699573 Molecular Weight: 257.31 EC Number: 988-513-4 PubChem CID: 1514439

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC(=O)O
• IUPAC Name: 2-phenothiazin-10-ylacetic acid
• InChIKey: QUJVFIOYSMVYGY-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO2S/c16-14(17)9-15-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)15/h1-8H,9H2,(H,16,17)
• Isomeric SMILES: C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC(=O)O
• PubChem CID: 1514439
• Molecular Weight: 257.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Alpha amino acids Benzenoids 1,4-thiazines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Alpha-amino acid - Alpha-amino acid or derivatives - Aryl thioether - Tertiary aliphatic/aromatic amine - Para-thiazine - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Thioether - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 257.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 257.051 Da
• Monoisotopic Mass: 257.051 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1